CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-997.050427
Energy at 298.15K	-997.055273
Nuclear repulsion energy	194.889032

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	2952	0.00
2	A_g	1616	1464	0.00
3	A_g	1464	1325	0.00
4	A_g	1129	1023	0.00
5	A_g	828	750	0.00
6	A_g	322	292	0.00
7	A_u	3342	3026	4.61
8	A_u	1238	1121	0.85
9	A_u	829	751	1.70
10	A_u	126	114	8.52
11	B_g	3318	3005	0.00
12	B_g	1401	1268	0.00
13	B_g	1097	993	0.00
14	B_u	3265	2957	20.70
15	B_u	1614	1462	7.16
16	B_u	1367	1237	53.10
17	B_u	775	701	137.71
18	B_u	234	212	10.24

Unscaled Zero Point Vibrational Energy (zpe) 13612.3 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12325.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
0.98462	0.05014	0.04857

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	0.000
C2	0.000	-0.757	0.000
Cl3	-1.691	1.348	0.000
Cl4	1.691	-1.348	0.000
H5	0.478	1.152	0.882
H6	0.478	1.152	-0.882
H7	-0.478	-1.152	0.882
H8	-0.478	-1.152	-0.882

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5144	1.7909	2.7003	1.0784	1.0784	2.1569	2.1569
C2	1.5144		2.7003	1.7909	2.1569	2.1569	1.0784	1.0784
Cl3	1.7909	2.7003		4.3249	2.3495	2.3495	2.9156	2.9156
Cl4	2.7003	1.7909	4.3249		2.9156	2.9156	2.3495	2.3495
H5	1.0784	2.1569	2.3495	2.9156		1.7642	2.4950	3.0557
H6	1.0784	2.1569	2.3495	2.9156	1.7642		3.0557	2.4950
H7	2.1569	1.0784	2.9156	2.3495	2.4950	3.0557		1.7642
H8	2.1569	1.0784	2.9156	2.3495	3.0557	2.4950	1.7642

picture of Ethane, 1,2-dichloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.279	C1	C2	H7	111.485
C1	C2	H8	111.485	C2	C1	Cl3	109.279
C2	C1	H5	111.485	C2	C1	H6	111.485
Cl3	C1	H5	107.323	Cl3	C1	H6	107.323
Cl4	C2	H7	107.323	Cl4	C2	H8	107.323
H5	C1	H6	109.770	H7	C2	H8	109.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.218
3	Cl	-0.172
4	Cl	-0.172
5	H	0.195
6	H	0.195
7	H	0.195
8	H	0.195

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.991	4.747	0.000
y	4.747	-40.389	0.000
z	0.000	0.000	-37.632

Traceless
	x	y	z
x	-3.980	4.747	0.000
y	4.747	-0.078	0.000
z	0.000	0.000	4.058

Polar
3z²-r²	8.116
x²-y²	-2.602
xy	4.747
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.254	-1.751	0.000
y	-1.751	6.335	0.000
z	0.000	0.000	5.038

<r²> (average value of r²) Å²

<r²>	200.401
(<r²>)^1/2	14.156

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-997.047434
Energy at 298.15K	-997.052420
HF Energy	-997.047434
Nuclear repulsion energy	202.099843

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3306	2993	0.97
2	A	3248	2941	29.28
3	A	1601	1450	0.04
4	A	1464	1326	27.42
5	A	1333	1207	0.46
6	A	1125	1018	0.88
7	A	1029	932	15.22
8	A	710	643	28.71
9	A	279	253	1.06
10	A	122	110	1.23
11	B	3319	3005	6.14
12	B	3236	2930	3.95
13	B	1596	1445	8.76
14	B	1437	1302	54.89
15	B	1257	1138	0.46
16	B	974	882	18.09
17	B	740	670	39.86
18	B	439	397	9.76

Unscaled Zero Point Vibrational Energy (zpe) 13606.0 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 12320.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G(2df,p)

A	B	C
0.34087	0.07314	0.06400

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.695	0.882
C2	-0.299	-0.695	0.882
Cl3	-0.299	1.703	-0.464
Cl4	0.299	-1.703	-0.464
H5	0.018	1.201	1.796
H6	1.374	0.661	0.805
H7	-0.018	-1.201	1.796
H8	-1.374	-0.661	0.805

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5133	1.7852	2.7505	1.0811	1.0787	2.1282	2.1553
C2	1.5133		2.7505	1.7852	2.1282	2.1553	1.0811	1.0787
Cl3	1.7852	2.7505		3.4586	2.3367	2.3446	3.6905	2.8909
Cl4	2.7505	1.7852	3.4586		3.6905	2.8909	2.3367	2.3446
H5	1.0811	2.1282	2.3367	3.6905		1.7641	2.4020	2.5274
H6	1.0787	2.1553	2.3446	2.8909	1.7641		2.5274	3.0503
H7	2.1282	1.0811	3.6905	2.3367	2.4020	2.5274		1.7641
H8	2.1553	1.0787	2.8909	2.3446	2.5274	3.0503	1.7641

picture of Ethane, 1,2-dichloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.731	C1	C2	H7	109.095
C1	C2	H8	111.409	C2	C1	Cl3	112.731
C2	C1	H5	109.095	C2	C1	H6	111.409
Cl3	C1	H5	106.619	Cl3	C1	H6	107.314
Cl4	C2	H7	106.619	Cl4	C2	H8	107.314
H5	C1	H6	109.526	H7	C2	H8	109.526

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.220
3	Cl	-0.161
4	Cl	-0.161
5	H	0.186
6	H	0.195
7	H	0.186
8	H	0.195

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	3.007	3.007
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.509	1.363	0.000
y	1.363	-42.967	0.000
z	0.000	0.000	-35.372

Traceless
	x	y	z
x	1.660	1.363	0.000
y	1.363	-6.527	0.000
z	0.000	0.000	4.867

Polar
3z²-r²	9.733
x²-y²	5.458
xy	1.363
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.310	-0.561	0.000
y	-0.561	7.201	0.000
z	0.000	0.000	6.659

<r²> (average value of r²) Å²

<r²>	164.615
(<r²>)^1/2	12.830

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: HF/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂ClCH₂Cl (Ethane, 1,2-dichloro-)